CID 528698

42348-12-9

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCC1=C(C(=O)CC1C)O

InChI

InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3

InChIKey

RSVAFMGHIDKYKB-UHFFFAOYSA-N

Compound name

3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 178
Patents: 140.08372 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	141.09100	127.1
[M+Na]+	163.07294	136.5
[M-H]-	139.07644	130.1
[M+NH4]+	158.11754	150.6
[M+K]+	179.04688	134.7
[M+H-H2O]+	123.08098	123.1
[M+HCOO]-	185.08192	150.4
[M+CH3COO]-	199.09757	172.7
[M+Na-2H]-	161.05839	130.3
[M]+	140.08317	127.3
[M]-	140.08427	127.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe